4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

C20H21N5O3S — CID 129192269

IUPAC4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](OCc3ccccc3)C(N)=O)ccc2C(N)=O)sn1
InChIInChI=1S/C20H21N5O3S/c1-12-9-17(29-25-12)24-16-10-14(7-8-15(16)18(21)26)23-20(19(22)27)28-11-13-5-3-2-4-6-13/h2-10,20,23-24H,11H2,1H3,(H2,21,26)(H2,22,27)/t20-/m1/s1
InChIKeyOHOYJGLNGFOZDX-HXUWFJFHSA-N
MW411.49 g/mol
LogP2.73
Rot. Bonds9

About 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide

4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (PubChem CID 129192269) has the molecular formula C20H21N5O3S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.

Molecular Properties

Compound Name4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
PubChem CID129192269
Molecular FormulaC20H21N5O3S
Molecular Weight411.49 g/mol
Exact Mass411.14
IUPAC Name4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
SMILESCc1cc(Nc2cc(N[C@H](OCc3ccccc3)C(N)=O)ccc2C(N)=O)sn1
InChIInChI=1S/C20H21N5O3S/c1-12-9-17(29-25-12)24-16-10-14(7-8-15(16)18(21)26)23-20(19(22)27)28-11-13-5-3-2-4-6-13/h2-10,20,23-24H,11H2,1H3,(H2,21,26)(H2,22,27)/t20-/m1/s1
InChIKeyOHOYJGLNGFOZDX-HXUWFJFHSA-N
XLogP2.73
TPSA132.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-[(2-amino-2-oxoethyl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 69283632
4-[[(2R)-1-amino-3-(2-fluorophenyl)-1-oxopropan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67514822
5-fluoro-4-[(iodoamino)-(1-oxo-3-phenylpropan-2-yl)amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 134327337
4-[[(2R)-1-amino-1-oxo-3-[4-(2-oxo-1-pyridinyl)phenyl]propan-2-yl]amino]-5-fluoro-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide
CID 67510735
(2S)-4-methyl-2-phenylmethoxypentanamide
CID 141033880
(2R)-2-amino-2-phenylmethoxyacetamide
CID 129192787
methyl (Z,4R)-4-phenylmethoxypent-2-enoate
CID 10082195
2-N,2-N-dimethyl-4-phenylmethoxybenzene-1,2-dicarboxamide
CID 69299072
methyl 3-methyl-2-phenylmethoxybutanoate
CID 13289114
methyl (2S)-3-methyl-2-phenylmethoxybutanoate
CID 11096185
diethyl 3-phenylmethoxypentanedioate
CID 73212048
2-(4-carbamoyl-3-methylanilino)-2-thiophen-2-ylacetic acid
CID 115284419

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The IUPAC name of 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide (CID 129192269) is 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide.
What is the SMILES notation for 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The canonical SMILES for 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is Cc1cc(Nc2cc(N[C@H](OCc3ccccc3)C(N)=O)ccc2C(N)=O)sn1.
What is the InChIKey of 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
The InChIKey is OHOYJGLNGFOZDX-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H21N5O3S/c1-12-9-17(29-25-12)24-16-10-14(7-8-15(16)18(21)26)23-20(19(22)27)28-11-13-5-3-2-4-6-13/h2-10,20,23-24H,11H2,1H3,(H2,21,26)(H2,22,27)/t20-/m1/s1.
What are the key properties of 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide?
4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide has a molecular weight of 411.49 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-2-amino-2-oxo-1-phenylmethoxyethyl]amino]-2-[(3-methyl-1,2-thiazol-5-yl)amino]benzamide is sourced from PubChem (CID 129192269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).